GENERAL INFO

Title: 000136508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -312.806837122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 0.0000 -0.1295 0.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2400 -51.4224 -50.0105 -0.0003 0.0858 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -312.806836402 Eh
Zero-point correction 0.201790 Eh
Thermal correction to Energy 0.208889 Eh
Thermal correction to Enthalpy 0.209834 Eh
Thermal correction to Gibbs Free Energy 0.170563 Eh
Sum of electronic and zero-point Energies -312.605046 Eh
Sum of electronic and thermal Energies -312.597947 Eh
Sum of electronic and thermal Enthalpies -312.597003 Eh
Sum of electronic and thermal Free Energies -312.636274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0040 0.0000 0.1295 0.1296

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2394 -51.4224 -50.0075 0.0002 0.0906 0.0000

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